| SpectraBase Compound ID | ByLngxOCECc |
|---|---|
| InChI | InChI=1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3 |
| InChIKey | QICIMADZMWGDTQ-UHFFFAOYSA-N |
| Mol Weight | 158.24 g/mol |
| Molecular Formula | C9H18O2 |
| Exact Mass | 158.13068 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F2uCk2asoMZ |
|---|---|
| Name | 3-Heptanol, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.130679818 u |
| Formula | C9H18O2 |
| InChI | InChI=1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3 |
| InChIKey | QICIMADZMWGDTQ-UHFFFAOYSA-N |
| Molecular Weight | 158.241 g/mol |
| SMILES | CCC(OC(C)=O)CCCC |